1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea

C28H42N2O3 — CID 10027004

IUPAC1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C28H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-28(32)30-24-25-20-21-26(31)27(23-25)33-2/h7-8,10-11,13-14,16-17,20-21,23,31H,3-6,9,12,15,18-19,22,24H2,1-2H3,(H2,29,30,32)/b8-7-,11-10-,14-13-,17-16-
InChIKeyBVHLKGWMNFIKDE-ZKWNWVNESA-N
MW454.66 g/mol
LogP6.96
Rot. Bonds17

About 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea

1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea (PubChem CID 10027004) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea.

Molecular Properties

Compound Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
PubChem CID10027004
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCc1ccc(O)c(OC)c1
InChIInChI=1S/C28H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-28(32)30-24-25-20-21-26(31)27(23-25)33-2/h7-8,10-11,13-14,16-17,20-21,23,31H,3-6,9,12,15,18-19,22,24H2,1-2H3,(H2,29,30,32)/b8-7-,11-10-,14-13-,17-16-
InChIKeyBVHLKGWMNFIKDE-ZKWNWVNESA-N
XLogP6.96
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea with MolForge

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Related Compounds

1-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea
CID 44589214
[(4-hydroxy-3-methoxyphenyl)methylamino] icosa-5,8,11,14-tetraenoate
CID 174958376
1-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]-3-octadec-9-enylurea
CID 54205535
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
(E,2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylnon-6-enamide
CID 66589228
[2-[(4-hydroxy-3-methoxyphenyl)methylamino]-2-oxoethyl] (2Z)-docosa-2,4,6,8,10,13,15-heptaenoate
CID 150292783
N-dodec-1-enyl-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 57250205
N-[(4-hydroxy-3-methoxyphenyl)methyl]heptanamide acetate
CID 20976476
1-[(3-amino-4-methoxyphenyl)methyl]-3-butylurea
CID 54881405
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea
CID 23815443
2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea?
The IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea (CID 10027004) is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea.
What is the SMILES notation for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea?
The canonical SMILES for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCNC(=O)NCc1ccc(O)c(OC)c1.
What is the InChIKey of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea?
The InChIKey is BVHLKGWMNFIKDE-ZKWNWVNESA-N. The full InChI is InChI=1S/C28H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-28(32)30-24-25-20-21-26(31)27(23-25)33-2/h7-8,10-11,13-14,16-17,20-21,23,31H,3-6,9,12,15,18-19,22,24H2,1-2H3,(H2,29,30,32)/b8-7-,11-10-,14-13-,17-16-.
What are the key properties of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea?
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea has a molecular weight of 454.66 g/mol, XLogP of 6.96, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]urea is sourced from PubChem (CID 10027004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).